6NGF
 
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.993 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6T5U
 | | KRasG12C ligand complex | | Descriptor: | 1-[(7R)-16-chloro-15-(5-methyl-1H-indazol-4-yl)-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13,15,17-pentaen-5-yl]prop-2-en-1-one, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Phillips, C. | | Deposit date: | 2019-10-17 | | Release date: | 2020-02-19 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure-Based Design and Pharmacokinetic Optimization of Covalent Allosteric Inhibitors of the Mutant GTPase KRASG12C.
J.Med.Chem., 63, 2020
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6VUS
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT379 | | Descriptor: | 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(diethylamino)ethyl]acetamide, GLYCEROL, N-acetyltransferase Eis | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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6NGT
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.942 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6VV2
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1348 | | Descriptor: | 2-{[3-(piperidin-1-yl)propyl]sulfanyl}-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-amine, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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6NH5
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.959 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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8WEY
 | | PSI-LHCI of the red alga Cyanidium caldarium RK-1 (NIES-2137) | | Descriptor: | (1~{R})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{R} )-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, BETA-CAROTENE, ... | | Authors: | Kato, K, Hamaguchi, T, Nakajima, Y, Kawakami, K, Yonekura, K, Shen, J.R, Nagao, R. | | Deposit date: | 2023-09-19 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (1.92 Å) | | Cite: | The structure of PSI-LHCI from Cyanidium caldarium provides evolutionary insights into conservation and diversity of red-lineage LHCs.
Proc.Natl.Acad.Sci.USA, 121, 2024
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6VUT
 | | Crystal structure of Eis from Mycobacterium tuberculosis in complex with inhibitor SGT392 | | Descriptor: | 2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(morpholin-4-yl)ethyl]acetamide, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Punetha, A, Hou, C, Ngo, H.X, Garneau-Tsodikova, S, Tsodikov, O.V. | | Deposit date: | 2020-02-16 | | Release date: | 2020-06-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis fromMycobacterium tuberculosis.
Acs Chem.Biol., 15, 2020
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8J79
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6VZ1
 | | Cryo-EM structure of human diacylglycerol O-acyltransferase 1 complexed with acyl-CoA substrate | | Descriptor: | Diacylglycerol O-acyltransferase 1, S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (9Z)-octadec-9-enethioate (non-preferred name), [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate | | Authors: | Sui, X, Wang, K, Gluchowski, N, Liao, M, Walther, C.T, Farese Jr, V.R. | | Deposit date: | 2020-02-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structure and catalytic mechanism of a human triacylglycerol-synthesis enzyme.
Nature, 581, 2020
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8Q39
 | | Crystal structure of YTHDC1 in complex with Compound 21 (ZA_515) | | Descriptor: | 2-chloranyl-N-methyl-9-[[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl]purin-6-amine, SULFATE ION, YTH domain-containing protein 1 | | Authors: | Bedi, R.K, Zalesak, F, Caflisch, A. | | Deposit date: | 2023-08-03 | | Release date: | 2023-12-06 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Structure-Based Design of a Potent and Selective YTHDC1 Ligand.
J.Med.Chem., 67, 2024
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6NG2
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)prop-1-yn-1-yl)-5-fluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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8IXS
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-3-[[(2S)-2-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-04-03 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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6NGD
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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8IVR
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (2R,3S)-2-methyl-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, Kelch-like ECH-associated protein 1, SULFATE ION | | Authors: | Nomura, A, Yamaguchi, K, Adachi, T. | | Deposit date: | 2023-03-28 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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6NGR
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.819 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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6QB4
 | | Mcl1-scFv complex with an indole acid inhibitor | | Descriptor: | 3-[3-[[(1~{R})-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1, scFv55 | | Authors: | Hargreaves, D. | | Deposit date: | 2018-12-20 | | Release date: | 2019-11-06 | | Last modified: | 2019-11-13 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Antibody fragments structurally enable a drug-discovery campaign on the cancer target Mcl-1.
Acta Crystallogr D Struct Biol, 75, 2019
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6NH1
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2018-12-21 | | Release date: | 2019-03-13 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.216 Å) | | Cite: | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
J. Med. Chem., 62, 2019
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8QPN
 | | LTA4 hydrolase in complex with compound 6(S) | | Descriptor: | (2S)-2-azanyl-3-[5-[4-(5-chloranyl-3-fluoranyl-pyridin-2-yl)oxyphenyl]-1,2,3,4-tetrazol-2-yl]propan-1-ol, ACETATE ION, IMIDAZOLE, ... | | Authors: | Srinivas, H. | | Deposit date: | 2023-10-02 | | Release date: | 2023-12-06 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Amino Alcohols as Highly Potent, Selective, and Orally Efficacious Inhibitors of Leukotriene A4 Hydrolase.
J.Med.Chem., 66, 2023
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8IVG
 | | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1/Nrf2 PPI Inhibitor for Treatment of Chronic Kidney Disease | | Descriptor: | (3S)-3-(4-methylphenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanoylamino]propanoic acid, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Kelch-like ECH-associated protein 1, ... | | Authors: | Otake, K, Ubukata, M, Nagahashi, N, Ogawa, N, Hantani, Y, Hantani, R, Adachi, T, Nomura, A, Yamaguchi, K, Maekawa, M, Mamada, H, Motomura, T, Sato, M, Harada, K. | | Deposit date: | 2023-03-27 | | Release date: | 2023-06-14 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Methyl and Fluorine Effects in Novel Orally Bioavailable Keap1-Nrf2 PPI Inhibitor.
Acs Med.Chem.Lett., 14, 2023
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8V88
 | | Alpha7-nicotinic acetylcholine receptor bound to epibatidine and GAT107 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, ... | | Authors: | Burke, S.M, Noviello, C.M, Hibbs, R.E. | | Deposit date: | 2023-12-05 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural mechanisms of alpha 7 nicotinic receptor allosteric modulation and activation.
Cell, 187, 2024
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3ZH8
 | | A novel small molecule aPKC inhibitor | | Descriptor: | (2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Kjaer, S, Purkiss, A.G, Kostelecky, B, Knowles, P.P, Soriano, E, Murray-Rust, J, McDonald, N.Q. | | Deposit date: | 2012-12-20 | | Release date: | 2013-02-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.739 Å) | | Cite: | Adenosine-Binding Motif Mimicry and Cellular Effects of a Thieno[2,3-D]Pyrimidine-Based Chemical Inhibitor of Atypical Protein Kinase C Isozymes.
Biochem.J., 451, 2013
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8V86
 | | Alpha7-nicotinic acetylcholine receptor bound to GAT107 | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, ... | | Authors: | Burke, S.M, Noviello, C.M, Hibbs, R.E. | | Deposit date: | 2023-12-04 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.47 Å) | | Cite: | Structural mechanisms of alpha 7 nicotinic receptor allosteric modulation and activation.
Cell, 187, 2024
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8V80
 | | Alpha7-nicotinic acetylcholine receptor bound to epibatidine and (-)-TQS | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (3aR,4S,9bS)-4-(naphthalen-1-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide, (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en, ... | | Authors: | Burke, S.M, Noviello, C.M, Hibbs, R.E. | | Deposit date: | 2023-12-04 | | Release date: | 2024-02-21 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.34 Å) | | Cite: | Structural mechanisms of alpha 7 nicotinic receptor allosteric modulation and activation.
Cell, 187, 2024
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4H1Y
 | | Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with PSB11552 | | Descriptor: | 2,2'-[(2-{[2-({[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name), 5'-nucleotidase, CALCIUM ION, ... | | Authors: | Pippel, J, Zebisch, M, Knapp, K, Straeter, N. | | Deposit date: | 2012-09-11 | | Release date: | 2012-11-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling.
Structure, 20, 2012
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